decyl 3-hydroxythiolane-2-carboxylate

C15H28O3S — CID 18952977

IUPACdecyl 3-hydroxythiolane-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1SCCC1O
InChIInChI=1S/C15H28O3S/c1-2-3-4-5-6-7-8-9-11-18-15(17)14-13(16)10-12-19-14/h13-14,16H,2-12H2,1H3
InChIKeyVCDQRQTXUDNDLL-UHFFFAOYSA-N
MW288.45 g/mol
LogP3.54
Rot. Bonds10

About decyl 3-hydroxythiolane-2-carboxylate

decyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952977) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is decyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Namedecyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952977
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Namedecyl 3-hydroxythiolane-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1SCCC1O
InChIInChI=1S/C15H28O3S/c1-2-3-4-5-6-7-8-9-11-18-15(17)14-13(16)10-12-19-14/h13-14,16H,2-12H2,1H3
InChIKeyVCDQRQTXUDNDLL-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of decyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of decyl 3-hydroxythiolane-2-carboxylate (CID 18952977) is decyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for decyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for decyl 3-hydroxythiolane-2-carboxylate is CCCCCCCCCCOC(=O)C1SCCC1O.
What is the InChIKey of decyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is VCDQRQTXUDNDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-2-3-4-5-6-7-8-9-11-18-15(17)14-13(16)10-12-19-14/h13-14,16H,2-12H2,1H3.
What are the key properties of decyl 3-hydroxythiolane-2-carboxylate?
decyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 288.45 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).